Compound Detail
CHEMBL4781702
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CCC(=O)Nc1cccc(C(=O)Nc2ccc(NC(=O)c3cccc(-c4ccn[nH]4)n3)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL4781702 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KJOGTHYNDRIEQN-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
454.5
MW (Da)
4.32
ALogP
5
HBA
4
HBD
128.9
PSA (Ų)
0.33
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.11
IC50 1 meas. best 6.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Interleukin-1 receptor-associated kinase 1 CHEMBL3357 | IC50 | 6.59 | 6.59 | 259.0 | 1 |
| OCI-LY19 CHEMBL4483262 | EC50 | 5.11 | 5.11 | 7790.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 4.7 | 4.7 | 19900.0 | 1 |
| OCI-Ly7 CHEMBL4523564 | EC50 | 4.68 | 4.68 | 20700.0 | 1 |
| RPMI-8226 CHEMBL614882 | EC50 | 4.51 | 4.51 | 31100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Interleukin-1 receptor-associated kinase 1 | IC50 | = | 259.0 | nM | 6.59 | Inhibition of recombinant IRAK1 (unknown origin) by Invitrogen adapta assay | 33214835 |
| OCI-LY19 | EC50 | = | 7790.0 | nM | 5.11 | Cytotoxicity against human OCILY19 cells expressing MYD88 mutant assessed as cel... | 33214835 |
| Unchecked | EC50 | = | 19900.0 | nM | 4.7 | Cytotoxicity against human BCWM1 cells expressing MYD88 mutant assessed as cell ... | 33214835 |
| OCI-Ly7 | EC50 | = | 20700.0 | nM | 4.68 | Cytotoxicity against human OCILY7 cells expressing MYD88 mutant assessed as cell... | 33214835 |
| RPMI-8226 | EC50 | = | 31100.0 | nM | 4.51 | Cytotoxicity against human RPMI-8226 cells expressing MYD88 mutant assessed as c... | 33214835 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33214835 | 10.1021/acsmedchemlett.0c00378 | Unchecked | 3 |
| 33214835 | 10.1021/acsmedchemlett.0c00378 | Interleukin-1 receptor-associated kinase 4 | 1 |
| 33214835 | 10.1021/acsmedchemlett.0c00378 | Interleukin-1 receptor-associated kinase 1 | 1 |
| 33214835 | 10.1021/acsmedchemlett.0c00378 | TMD8 | 1 |
| 33214835 | 10.1021/acsmedchemlett.0c00378 | OCI-Ly3 | 1 |
| 33214835 | 10.1021/acsmedchemlett.0c00378 | OCI-Ly7 | 1 |
| 33214835 | 10.1021/acsmedchemlett.0c00378 | OCI-LY19 | 1 |
| 33214835 | 10.1021/acsmedchemlett.0c00378 | Ramos | 1 |
| 33214835 | 10.1021/acsmedchemlett.0c00378 | RPMI-8226 | 1 |
Data from ChEMBL 36 via Core Engine